3-[(4-methoxy-4-phenylpiperidin-1-yl)methyl]piperidin-3-ol

• ChemBase编号: 329929
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(CCN(CC2(O)CNCCC2)CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)CC1(O)CCCNC1)c1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-22-18(16-6-3-2-4-7-16)9-12-20(13-10-18)15-17(21)8-5-11-19-14-17/h2-4,6-7,19,21H,5,8-15H2,1H3
• InChIKey: IUPHRYVUMVILRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxy-4-phenylpiperidin-1-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(4-methoxy-4-phenylpiperidin-1-yl)methyl]piperidin-3-ol
• 别名: 3-[(4-methoxy-4-phenylpiperidin-1-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.422264
• LogD (pH = 7.4): -1.9486473
• Log P: 1.1344252
• 摩尔折射率: 89.0833 cm^3
• 极化性: 35.335285 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.73
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4